#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002724
loop_
_publ_author_name
'Piotrowski, A.'
'Kahlenberg, V.'
'Fischer, R. X.'
'Lee, Y.'
'Parise, J. B.'
_publ_section_title
;
 The crystal structures of cesanite and its synthetic analogue -
 A comparison
 Sample: natural
;
_journal_name_full               'American Mineralogist'
_journal_page_first              715
_journal_page_last               720
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca2.98 H1.77 Na7.02 O25.77 S6'
_chemical_name_mineral           Cesanite
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.4630
_cell_length_b                   9.4630
_cell_length_c                   6.9088
_cell_volume                     535.785
_database_code_amcsd             0002813
_exptl_crystal_density_diffrn    2.750
_cod_original_cell_volume        535.786
_cod_original_formula_sum        'Ca2.98 Na7.02 S6 O25.77 H1.77'
_cod_database_code               9002724
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,x-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.25120 0.26440 0.00000 0.71000 0.04010 Ca 0
Na1 0.25120 0.26440 0.00000 0.29000 0.04010 Na 0
Ca2 0.99130 0.24280 0.50000 0.17000 0.01400 Ca 0
Na2 0.99130 0.24280 0.50000 0.83000 0.01400 Na 0
Ca3 0.33333 0.66667 0.75390 0.17000 0.02960 Ca 0
Na3 0.33333 0.66667 0.75390 0.83000 0.02960 Na 0
Na4 0.66667 0.33333 0.25370 1.00000 0.02820 Na 0
S1 0.97360 0.36450 0.00000 1.00000 0.01980 S 0
S2 0.02600 0.63570 0.50000 1.00000 0.01850 S 0
O1 0.15250 0.47320 0.00000 1.00000 0.02550 O 0
O2 0.84840 0.52910 0.50000 1.00000 0.03050 O 0
O3 0.89280 0.46060 0.00000 1.00000 0.05350 O 0
O4 0.11190 0.54080 0.50000 1.00000 0.03900 O 0
O5 0.07770 0.74270 0.66980 1.00000 0.04190 O 0
O6 0.92970 0.25870 0.82800 1.00000 0.03870 O 0
O-H7 0.00000 0.00000 0.45790 0.59000 0.03450 O 1
O-H8 0.00000 0.00000 0.00000 0.59000 0.02820 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002813
